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Small molecule binding to proteins: Affinity and binding/unbinding dynamics from atomistic simulations

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Authors:
D. Huang; A. Caflisch

Journal: ChemMedChem
Year: 2011
Volume: 6
Issue: 9
Pages: 1578-80
DOI: 10.1002/cmdc.201100237
Type of Publication: Journal Article

Keywords:
Computing Methodologies; Crystallography, X-Ray; Dimethyl Sulfoxide; Humans; Kinetics; Magnetic Resonance Spectroscopy; Molecular Dynamics Simulation; Protein Binding; Tacrolimus Binding Proteins

Abstract:

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